MMsINC Database Search


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MMsINC code: MMs00796257

Type: Neutral
Formula: C₁₀H₁₀Cl₃NO₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)NCC

InChI:

InChI=1/C10H10Cl3NO2/c1-2-14-10(15)5-16-9-4-7(12)6(11)3-8(9)13/h3-4H,2,5H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8479 kcal/mol

Physical Properties
Molecular Weight: 282.554 g/mol	logS: -4.13791	SlogP: 3.1617	Reactive groups: 0

Topological Properties
Globularity: 0.0134818	Sterimol/B1: 2.37566	Sterimol/B2: 2.37718	Sterimol/B3: 4.55707
Sterimol/B4: 5.66251	Sterimol/L: 15.9587

Surface and Volume Properties
Accessible surface: 483.543	Positive charged surface: 215.498	Negative charged surface: 268.045	Volume: 229.625
Hydrophobic surface: 405.658	Hydrophilic surface: 77.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.